Chemical Properties of Phenol, 2,3-dimethyl- (CAS 526-75-0)

InChI

InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3

InChI Key

QWBBPBRQALCEIZ-UHFFFAOYSA-N

Formula

C8H10O

SMILES

Cc1cccc(O)c1C

Molecular Weight¹

122.16

CAS

526-75-0

Other Names

• 1,2-Dimethyl-3-hydroxybenzene
• 1-hydroxy-2,3-dimethylbenzene
• 2,3-Xylenol
• 2,3-dimethylphenol
• NSC 62011
• o-Xylenol

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.4950		Relay (1.0) Calculated Property
ΔcH°solid	-4336.00 ± 0.92	kJ/mol	NIST
ΔfG°	-35.36	kJ/mol	Joback Calculated Property
ΔfH°gas	[-157.30; -157.30]	kJ/mol
ΔfH°gas	-157.30	kJ/mol	KDB
ΔfH°gas	-157.30 ± 1.10	kJ/mol	NIST
ΔfH°solid	-241.30 ± 1.10	kJ/mol	NIST
ΔfusH°	15.91	kJ/mol	Joback Calculated Property
ΔsubH°	[59.40; 84.00]	kJ/mol
ΔsubH°	84.00 ± 1.00	kJ/mol	NIST
ΔsubH°	84.00	kJ/mol	NIST
ΔsubH°	59.40 ± 0.80	kJ/mol	NIST
ΔvapH°	62.01	kJ/mol	Relay (1.0) Calculated Property
IE	8.26	eV	NIST
log10WS	-1.43		Aq. Solubility Prediction
logPoct/wat	2.009		Crippen Calculated Property
McVol	105.690	ml/mol	McGowan Calculated Property
Pc	4322.57	kPa	Joback Calculated Property
Inp	[196.80; 1200.00]
Inp	1150.00		NIST
Inp	1159.00		NIST
Inp	1159.00		NIST
Inp	1159.00		NIST
Inp	1160.00		NIST
Inp	1143.00		NIST
Inp	1143.00		NIST
Inp	1159.00		NIST
Inp	1132.00		NIST
Inp	1169.00		NIST
Inp	1151.00		NIST
Inp	1181.00		NIST
Inp	1190.60		NIST
Inp	1178.90		NIST
Inp	1180.10		NIST
Inp	1182.20		NIST
Inp	1184.00		NIST
Inp	1153.00		NIST
Inp	1200.00		NIST
Inp	1132.00		NIST
Inp	1151.00		NIST
Inp	1166.00		NIST
Inp	1167.00		NIST
Inp	1158.00		NIST
Inp	1147.00		NIST
Inp	1132.00		NIST
Inp	1169.00		NIST
Inp	1178.00		NIST
Inp	1181.00		NIST
Inp	1169.00		NIST
Inp	Outlier 198.03		NIST
Inp	Outlier 196.80		NIST
Inp	Outlier 198.95		NIST
Inp	Outlier 198.65		NIST
Inp	Outlier 198.95		NIST
Inp	1150.00		NIST
Inp	1143.00		NIST
Inp	1132.00		NIST
Inp	1169.00		NIST
Inp	Outlier 198.03		NIST
Inp	1153.00		NIST
Inp	1167.00		NIST
I	[2120.00; 2188.00]
I	2155.00		NIST
I	2143.00		NIST
I	2137.00		NIST
I	2140.00		NIST
I	2147.00		NIST
I	2147.00		NIST
I	2120.00		NIST
I	Outlier 2188.00		NIST
I	2147.00		NIST
I	2155.00		NIST
Tboil	[484.65; 492.15]	K
Tboil	490.07	K	KDB
Tboil	491.20	K	NIST
Tboil	491.20 ± 2.00	K	NIST
Tboil	491.15 ± 2.00	K	NIST
Tboil	490.95 ± 2.00	K	NIST
Tboil	490.25 ± 2.00	K	NIST
Tboil	492.15 ± 3.00	K	NIST
Tboil	491.15 ± 2.00	K	NIST
Tboil	491.15 ± 3.00	K	NIST
Tboil	Outlier 484.65 ± 5.00	K	NIST
Tc	[722.80; 722.85]	K
Tc	722.80	K	KDB
Tc	722.85 ± 0.40	K	NIST
Tfus	[345.45; 348.15]	K
Tfus	345.90	K	KDB
Tfus	345.91	K	Aq. Solubility Prediction
Tfus	345.45 ± 0.20	K	NIST
Tfus	345.72 ± 0.05	K	NIST
Tfus	348.15 ± 2.00	K	NIST
Tfus	345.95 ± 1.00	K	NIST
Tfus	347.85 ± 1.00	K	NIST
Tfus	346.65 ± 1.00	K	NIST
Tfus	348.15 ± 2.00	K	NIST
Tfus	348.15 ± 2.00	K	NIST
Tfus	348.15 ± 2.00	K	NIST
Tfus	348.15 ± 2.00	K	NIST
Tfus	348.15 ± 2.00	K	NIST
Tfus	348.15 ± 2.00	K	NIST
Tfus	348.15 ± 2.00	K	NIST
Tfus	347.65 ± 2.00	K	NIST
Vc	0.358	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[20.29; 21.02]	kJ/mol	[345.80; 346.00]
ΔfusH	20.29	kJ/mol	345.80	NIST
ΔfusH	21.02	kJ/mol	346.00	NIST
ΔfusH	21.02	kJ/mol	346.00	NIST
ΔfusH	21.02	kJ/mol	346.00	NIST
ΔsubH	[61.50; 84.00]	kJ/mol	[303.00; 310.00]
ΔsubH	84.00 ± 1.00	kJ/mol	303.00	NIST
ΔsubH	61.50 ± 0.80	kJ/mol	310.00	NIST
ΔvapH	52.10	kJ/mol	462.50	NIST
ΔfusS	60.76	J/mol×K	346.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[137.37; 332.91]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.29100e+01
Coefficient B			7.80040e-01
Coefficient C			-6.31920e-04
Coefficient D			2.17700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	137.37	J/mol×K	273.00	Calculated Property
Cp,gas	173.60	J/mol×K	353.78	Calculated Property
Cp,gas	204.59	J/mol×K	434.56	Calculated Property
Cp,gas	231.05	J/mol×K	515.33	Calculated Property
Cp,gas	253.64	J/mol×K	596.11	Calculated Property
Cp,gas	273.07	J/mol×K	676.89	Calculated Property
Cp,gas	290.03	J/mol×K	757.67	Calculated Property
Cp,gas	305.19	J/mol×K	838.44	Calculated Property
Cp,gas	319.26	J/mol×K	919.22	Calculated Property
Cp,gas	332.91	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0018903; 0.0000760]	Pa×s	[347.27; 505.98]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.65186e+01
Coefficient B			3.55866e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			347.27
Temperature range, max.			505.98
η	0.0018903	Pa×s	347.27	Calculated Property
η	0.0011520	Pa×s	364.90	Calculated Property
η	0.0007349	Pa×s	382.54	Calculated Property
η	0.0004877	Pa×s	400.17	Calculated Property
η	0.0003351	Pa×s	417.81	Calculated Property
η	0.0002373	Pa×s	435.44	Calculated Property
η	0.0001727	Pa×s	453.07	Calculated Property
η	0.0001287	Pa×s	470.71	Calculated Property
η	0.0000979	Pa×s	488.34	Calculated Property
η	0.0000760	Pa×s	505.98	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.30; 202.64]	kPa	[345.71; 518.24]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.54381e+01
Coefficient B			-4.46433e+03
Coefficient C			-7.73890e+01
Temperature range, min.			345.71
Temperature range, max.			518.24
Pvap	0.30	kPa	345.71	Calculated Property
Pvap	0.91	kPa	364.88	Calculated Property
Pvap	2.41	kPa	384.05	Calculated Property
Pvap	5.68	kPa	403.22	Calculated Property
Pvap	12.16	kPa	422.39	Calculated Property
Pvap	24.03	kPa	441.56	Calculated Property
Pvap	44.35	kPa	460.73	Calculated Property
Pvap	77.23	kPa	479.90	Calculated Property
Pvap	127.88	kPa	499.07	Calculated Property
Pvap	202.64	kPa	518.24	Calculated Property
Pvap	[0.45; 5077.93]	kPa	[345.71; 722.95]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			1.05582e+02
Coefficient B			-1.07419e+04
Coefficient C			-1.30204e+01
Coefficient D			6.74763e-06
Coefficient E			0.00000e+00
Temperature range, min.			345.71
Temperature range, max.			722.95
Pvap	0.45	kPa	345.71	Calculated Property
Pvap	3.60	kPa	387.63	Calculated Property
Pvap	17.82	kPa	429.54	Calculated Property
Pvap	63.18	kPa	471.46	Calculated Property
Pvap	176.96	kPa	513.37	Calculated Property
Pvap	418.09	kPa	555.29	Calculated Property
Pvap	872.96	kPa	597.20	Calculated Property
Pvap	1665.71	kPa	639.12	Calculated Property
Pvap	2977.22	kPa	681.03	Calculated Property
Pvap	5077.93	kPa	722.95	Calculated Property
Pvap	[11.88; 104.11]	kPa	[422.50; 491.62]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.01422e+01
Coefficient B			-1.34185e+03
Coefficient C			-2.47500e+02
Reference			Andon, Biddiscombe, et al., 1960
Temperature range, min.			422.50
Temperature range, max.			491.62
Pvap	11.88	kPa	422.50	Calculated Property
Pvap	16.39	kPa	430.18	Calculated Property
Pvap	22.05	kPa	437.86	Calculated Property
Pvap	28.98	kPa	445.54	Calculated Property
Pvap	37.32	kPa	453.22	Calculated Property
Pvap	47.19	kPa	460.90	Calculated Property
Pvap	58.71	kPa	468.58	Calculated Property
Pvap	71.98	kPa	476.26	Calculated Property
Pvap	87.09	kPa	483.94	Calculated Property
Pvap	104.11	kPa	491.62	Calculated Property
Pvap	[1.31; 104.59]	kPa	[357.00; 492.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.53140e+01
Coefficient B			-4.94437e+03
Coefficient C			-2.83470e+01
Reference			von Terres, Gebert, et al., 1955
Temperature range, min.			357.00
Temperature range, max.			492.00
Pvap	1.31	kPa	357.00	Calculated Property
Pvap	2.53	kPa	372.00	Calculated Property
Pvap	4.61	kPa	387.00	Calculated Property
Pvap	8.02	kPa	402.00	Calculated Property
Pvap	13.36	kPa	417.00	Calculated Property
Pvap	21.43	kPa	432.00	Calculated Property
Pvap	33.24	kPa	447.00	Calculated Property
Pvap	50.02	kPa	462.00	Calculated Property
Pvap	73.22	kPa	477.00	Calculated Property
Pvap	104.59	kPa	492.00	Calculated Property

Similar Compounds

Find more compounds similar to Phenol, 2,3-dimethyl-.

Mixtures

• Phenol, 2,3-dimethyl- + Carbon dioxide
• Methyl Isobutyl Ketone + Phenol, 2,3-dimethyl- + Water
• Phenol, 2,3-dimethyl- + Choline chloride

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Experiments and COSMO-SAC Modeling of Methyl Isobutyl Ketone + Dimethylphenols + Water Mixtures
• Solubilities of Substituted Phenols in Supercritical Carbon Dioxide
• Formation of Deep Eutectic Solvents by Phenols and Choline Chloride and Their Physical Properties
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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