Chemical Properties of Benzenamine, 3-methyl- (CAS 108-44-1)

InChI

InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3

InChI Key

JJYPMNFTHPTTDI-UHFFFAOYSA-N

Formula

C7H9N

SMILES

Cc1cccc(N)c1

Molecular Weight¹

107.15

CAS

108-44-1

Other Names

• 1-amino-3-methylbenzene
• 3-Amino-1-methylbenzene
• 3-Aminophenylmethane
• 3-Aminotoluen
• 3-METHYLBENZENEAMINE
• 3-aminotoluene
• 3-methyl-benzamine
• 3-methylaniline
• 3-methylbenzenamine
• 3-toluidine
• NSC 15349
• aniline, 3-methyl-
• benzeneamine, 3-methyl-
• m-Methylaniline
• m-Methylbenzenamine
• m-Toluidin
• m-Tolylamine
• m-aminotoluene
• m-toluidine

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid 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_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).
• c_sound,fluid : Speed of sound in fluid (m/s).
• 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	0.4427		Relay (1.0) Calculated Property
PAff	895.80	kJ/mol	NIST
BasG	864.00	kJ/mol	NIST
ΔcH°liquid	[-4083.00; -4047.00]	kJ/mol
ΔcH°liquid	-4083.00	kJ/mol	NIST
ΔcH°liquid	-4047.00	kJ/mol	NIST
ΔfG°	177.29	kJ/mol	Joback Calculated Property
ΔfH°gas	[61.10; 87.90]	kJ/mol
ΔfH°gas	61.10	kJ/mol	NIST
ΔfH°gas	87.90	kJ/mol	NIST
ΔfH°liquid	42.30	kJ/mol	NIST
ΔfusH°	12.73	kJ/mol	Joback Calculated Property
ΔvapH°	[45.61; 64.10]	kJ/mol
ΔvapH°	58.30 ± 0.40	kJ/mol	NIST
ΔvapH°	59.60 ± 0.30	kJ/mol	NIST
ΔvapH°	62.70 ± 0.50	kJ/mol	NIST
ΔvapH°	Outlier 45.61	kJ/mol	NIST
ΔvapH°	64.10	kJ/mol	NIST
ΔvapH°	56.40	kJ/mol	NIST
IE	[7.50; 7.82]	eV
IE	7.54 ± 0.03	eV	NIST
IE	7.55	eV	NIST
IE	7.70 ± 0.10	eV	NIST
IE	7.60 ± 0.10	eV	NIST
IE	7.75	eV	NIST
IE	7.50 ± 0.02	eV	NIST
IE	7.82	eV	NIST
IE	7.66	eV	NIST
IE	7.66	eV	NIST
log10WS	[-0.85; -0.85]
log10WS	-0.85		Aq. Solubility Prediction
log10WS	-0.85		Estimated Solubility
logPoct/wat	1.577		Crippen Calculated Property
McVol	95.710	ml/mol	McGowan Calculated Property
Pc	[4154.33; 4280.00]	kPa
Pc	4280.00	kPa	KDB
Pc	4154.33 ± 303.98	kPa	NIST
Inp	[177.34; 1088.00]
Inp	1088.00		NIST
Inp	1088.00		NIST
Inp	1082.00		NIST
Inp	1047.50		NIST
Inp	1064.00		NIST
Inp	1075.00		NIST
Inp	1074.00		NIST
Inp	1064.00		NIST
Inp	1060.00		NIST
Inp	1060.00		NIST
Inp	1043.00		NIST
Inp	Outlier 177.34		NIST
Inp	1060.00		NIST
Inp	Outlier 177.34		NIST
Inp	1088.00		NIST
Inp	1074.00		NIST
Inp	1082.00		NIST
I	[1831.00; 1853.00]
I	1831.00		NIST
I	1840.00		NIST
I	1835.00		NIST
I	1840.00		NIST
I	1838.00		NIST
I	1853.00		NIST
I	1831.00		NIST
I	1849.00		NIST
I	1840.00		NIST
Tboil	[471.90; 476.55]	K
Tboil	476.52	K	KDB
Tboil	476.50	K	NIST
Tboil	Outlier 471.90 ± 0.50	K	NIST
Tboil	476.49 ± 0.07	K	NIST
Tboil	476.25 ± 0.40	K	NIST
Tboil	476.25 ± 0.30	K	NIST
Tboil	476.55 ± 0.30	K	NIST
Tboil	476.15 ± 0.50	K	NIST
Tboil	476.35 ± 0.30	K	NIST
Tboil	476.01 ± 0.20	K	NIST
Tboil	476.40 ± 0.50	K	NIST
Tboil	476.30 ± 0.40	K	NIST
Tboil	Outlier 472.20 ± 1.00	K	NIST
Tboil	476.15 ± 1.00	K	NIST
Tc	[707.00; 709.15]	K
Tc	707.00	K	KDB
Tc	709.15 ± 2.00	K	NIST
Tfus	[229.60; 242.80]	K
Tfus	241.90	K	KDB
Tfus	242.72	K	Aq. Solubility Prediction
Tfus	242.00 ± 0.30	K	NIST
Tfus	242.80 ± 0.02	K	NIST
Tfus	Outlier 229.60 ± 0.60	K	NIST
Tfus	241.90 ± 0.30	K	NIST
Tfus	242.75 ± 0.05	K	NIST
Tfus	241.90 ± 0.10	K	NIST
Tfus	241.70 ± 1.50	K	NIST
Tfus	241.70 ± 0.50	K	NIST
Tfus	242.15 ± 0.40	K	NIST
Vc	0.333	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[167.20; 216.70]	J/mol×K	[302.70; 303.15]
Cp,liquid	216.70	J/mol×K	302.70	NIST
Cp,liquid	216.70	J/mol×K	302.70	NIST
Cp,liquid	167.20	J/mol×K	303.15	NIST
ΔfusH	[8.80; 8.80]	kJ/mol	[241.65; 241.70]
ΔfusH	8.80	kJ/mol	241.65	NIST
ΔfusH	8.80	kJ/mol	241.70	NIST
ΔfusH	8.80	kJ/mol	241.70	NIST
ΔvapH	51.10	kJ/mol	435.50	NIST
ΔfusS	36.00	J/mol×K	241.65	NIST
csound,fluid	[1492.00; 1567.00]	m/s	[303.15; 323.15]
csound,fluid	1567.00	m/s	303.15	Thermodynamic and acoustic properties of binary mixtures of ethers. III. Diisopropyl ether or oxolane with o- or m-toluidines at 303.15, 313.15 and 323.15 K
csound,fluid	1533.00	m/s	313.15	Thermodynamic and acoustic properties of binary mixtures of ethers. III. Diisopropyl ether or oxolane with o- or m-toluidines at 303.15, 313.15 and 323.15 K
csound,fluid	1492.00	m/s	323.15	Thermodynamic and acoustic properties of binary mixtures of ethers. III. Diisopropyl ether or oxolane with o- or m-toluidines at 303.15, 313.15 and 323.15 K

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[119.65; 294.87]	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			-1.65900e+01
Coefficient B			5.92320e-01
Coefficient C			-3.64560e-04
Coefficient D			8.37000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	119.65	J/mol×K	273.00	Calculated Property
Cp,gas	151.04	J/mol×K	353.78	Calculated Property
Cp,gas	178.83	J/mol×K	434.56	Calculated Property
Cp,gas	203.29	J/mol×K	515.33	Calculated Property
Cp,gas	224.68	J/mol×K	596.11	Calculated Property
Cp,gas	243.27	J/mol×K	676.89	Calculated Property
Cp,gas	259.32	J/mol×K	757.67	Calculated Property
Cp,gas	273.09	J/mol×K	838.44	Calculated Property
Cp,gas	284.85	J/mol×K	919.22	Calculated Property
Cp,gas	294.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.63]	kPa	[363.13; 504.07]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.43802e+01
Coefficient B			-3.58551e+03
Coefficient C			-1.08703e+02
Temperature range, min.			363.13
Temperature range, max.			504.07
Pvap	1.33	kPa	363.13	Calculated Property
Pvap	3.02	kPa	378.79	Calculated Property
Pvap	6.25	kPa	394.45	Calculated Property
Pvap	11.99	kPa	410.11	Calculated Property
Pvap	21.58	kPa	425.77	Calculated Property
Pvap	36.75	kPa	441.43	Calculated Property
Pvap	59.65	kPa	457.09	Calculated Property
Pvap	92.87	kPa	472.75	Calculated Property
Pvap	139.41	kPa	488.41	Calculated Property
Pvap	202.63	kPa	504.07	Calculated Property
Pvap	[2.20e-04; 4053.78]	kPa	[242.75; 709.15]	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			6.48797e+01
Coefficient B			-8.59789e+03
Coefficient C			-6.91816e+00
Coefficient D			1.91528e-06
Coefficient E			0.00000e+00
Temperature range, min.			242.75
Temperature range, max.			709.15
Pvap	2.20e-04	kPa	242.75	Calculated Property
Pvap	0.03	kPa	294.57	Calculated Property
Pvap	0.85	kPa	346.39	Calculated Property
Pvap	8.79	kPa	398.22	Calculated Property
Pvap	49.28	kPa	450.04	Calculated Property
Pvap	183.23	kPa	501.86	Calculated Property
Pvap	512.41	kPa	553.68	Calculated Property
Pvap	1169.37	kPa	605.51	Calculated Property
Pvap	2300.56	kPa	657.33	Calculated Property
Pvap	4053.78	kPa	709.15	Calculated Property
Pvap	[7.61; 101.30]	kPa	[394.92; 476.49]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.42756e+01
Coefficient B			-3.72647e+03
Coefficient C			-9.06310e+01
Reference			Dreisbach and Shrader, 1949
Comment			Coefficents calculated by NIST from author's data.
Temperature range, min.			394.92
Temperature range, max.			476.49
Pvap	7.61	kPa	394.92	Calculated Property
Pvap	10.84	kPa	403.98	Calculated Property
Pvap	15.14	kPa	413.05	Calculated Property
Pvap	20.77	kPa	422.11	Calculated Property
Pvap	28.02	kPa	431.17	Calculated Property
Pvap	37.21	kPa	440.24	Calculated Property
Pvap	48.71	kPa	449.30	Calculated Property
Pvap	62.93	kPa	458.36	Calculated Property
Pvap	80.30	kPa	467.43	Calculated Property
Pvap	101.30	kPa	476.49	Calculated Property

Similar Compounds

Find more compounds similar to Benzenamine, 3-methyl-.

Mixtures

• Diisopropyl ether + Benzenamine, 3-methyl-
• Benzenamine, 3-methyl- + Tetrahydrofuran

Sources

• KDB Vapor Pressure Data
• Cheméo Relay (1.0)
• Crippen Method
• Heat capacities of aqueous polar aromatic compounds over a wide range of conditions. Part I: phenol, cresols, aniline, and toluidines
• The fusion thermochemistry of self-associated aromatic compounds at 298.15 K studied by solution calorimetry
• Thermodynamic and acoustic properties of binary mixtures of ethers. III. Diisopropyl ether or oxolane with o- or m-toluidines at 303.15, 313.15 and 323.15 K
• Joback Method
• KDB
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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