Chemical Properties of Isochroman

InChI

InChI=1S/C9H10O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4H,5-7H2

InChI Key

HEBMCVBCEDMUOF-UHFFFAOYSA-N

Formula

C9H10O

SMILES

c1ccc2c(c1)CCOC2

Molecular Weight¹

134.18

Other Names

• 1H-2-Benzopyran, 3,4-dihydro-
• isochromane

• ω : Acentric Factor.
• 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).
• 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°_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_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).
• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.3577		Relay (1.0) Calculated Property
ΔcH°liquid	-4850.50 ± 0.80	kJ/mol	NIST
ΔfG°	97.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-63.10 ± 1.10	kJ/mol	NIST
ΔfH°liquid	-120.20 ± 1.10	kJ/mol	NIST
ΔfusH°	15.66	kJ/mol	Joback Calculated Property
ΔsubH°	57.10 ± 0.10	kJ/mol	NIST
ΔvapH°	[57.10; 57.10]	kJ/mol
ΔvapH°	57.10	kJ/mol	NIST
ΔvapH°	57.10	kJ/mol	NIST
IE	8.90	eV	NIST
log10WS	-1.40		Relay (1.0) Calculated Property
logPoct/wat	1.759		Crippen Calculated Property
McVol	108.920	ml/mol	McGowan Calculated Property
Pc	3970.51	kPa	Joback Calculated Property
Inp	[1151.00; 1184.80]
Inp	1184.80		NIST
Inp	1151.00		NIST
Inp	1151.00		NIST
Inp	1184.80		NIST
I	[1751.10; 1751.10]
I	1751.10		NIST
I	1751.10		NIST
S°liquid	[247.02; 247.04]	J/mol×K
S°liquid	247.02	J/mol×K	NIST
S°liquid	247.04	J/mol×K	NIST
Tboil	488.22	K	Relay (1.0) Calculated Property
Tc	731.70	K	Relay (1.0) Calculated Property
Tfus	277.50	K	NIST
Vc	0.391	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,liquid	[217.77; 217.81]	J/mol×K	[298.15; 298.15]
Cp,liquid	217.77	J/mol×K	298.15	NIST
Cp,liquid	217.81	J/mol×K	298.15	NIST
ΔfusH	[16.75; 16.75]	kJ/mol	[277.50; 277.50]
ΔfusH	16.75	kJ/mol	277.50	NIST
ΔfusH	16.75	kJ/mol	277.50	NIST
ΔfusH	16.75	kJ/mol	277.50	NIST
ΔsubH	[42.60; 55.60]	kJ/mol	[415.50; 415.50]
ΔsubH	55.60 ± 0.10	kJ/mol	415.50	NIST
ΔsubH	52.90 ± 0.10	kJ/mol	415.50	NIST
ΔsubH	50.30 ± 0.10	kJ/mol	415.50	NIST
ΔsubH	48.70 ± 0.10	kJ/mol	415.50	NIST
ΔsubH	45.30 ± 0.30	kJ/mol	415.50	NIST
ΔsubH	42.60 ± 0.50	kJ/mol	415.50	NIST
ΔfusS	60.35	J/mol×K	277.50	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[128.46; 356.46]	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			-6.88800e+01
Coefficient B			8.85200e-01
Coefficient C			-6.45260e-04
Coefficient D			1.85400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	128.46	J/mol×K	273.00	Calculated Property
Cp,gas	171.73	J/mol×K	353.78	Calculated Property
Cp,gas	209.15	J/mol×K	434.56	Calculated Property
Cp,gas	241.31	J/mol×K	515.33	Calculated Property
Cp,gas	268.78	J/mol×K	596.11	Calculated Property
Cp,gas	292.16	J/mol×K	676.89	Calculated Property
Cp,gas	312.03	J/mol×K	757.67	Calculated Property
Cp,gas	328.98	J/mol×K	838.44	Calculated Property
Cp,gas	343.59	J/mol×K	919.22	Calculated Property
Cp,gas	356.46	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027245; 0.0003319]	Pa×s	[277.50; 500.24]	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			-1.06338e+01
Coefficient B			1.31213e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			277.50
Temperature range, max.			500.24
η	0.0027245	Pa×s	277.50	Calculated Property
η	0.0018499	Pa×s	302.25	Calculated Property
η	0.0013318	Pa×s	327.00	Calculated Property
η	0.0010042	Pa×s	351.75	Calculated Property
η	0.0007859	Pa×s	376.50	Calculated Property
η	0.0006339	Pa×s	401.24	Calculated Property
η	0.0005242	Pa×s	425.99	Calculated Property
η	0.0004426	Pa×s	450.74	Calculated Property
η	0.0003804	Pa×s	475.49	Calculated Property
η	0.0003319	Pa×s	500.24	Calculated Property

Similar Compounds

Find more compounds similar to Isochroman.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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